tert-butyl N-[1-[N'-[[1-(difluoromethyl)imidazol-2-yl]methyl]-N-ethylcarbamimidoyl]pyrrolidin-3-yl]carbamate;hydroiodide

C17H29F2IN6O2 — CID 111729058

About tert-butyl N-[1-[N'-[[1-(difluoromethyl)imidazol-2-yl]methyl]-N-ethylcarbamimidoyl]pyrrolidin-3-yl]carbamate;hydroiodide

tert-butyl N-[1-[N'-[[1-(difluoromethyl)imidazol-2-yl]methyl]-N-ethylcarbamimidoyl]pyrrolidin-3-yl]carbamate;hydroiodide (PubChem CID 111729058) has the molecular formula C17H29F2IN6O2 and a molecular weight of 514.36 g/mol. Its IUPAC name is tert-butyl N-[1-[N'-[[1-(difluoromethyl)imidazol-2-yl]methyl]-N-ethylcarbamimidoyl]pyrrolidin-3-yl]carbamate;hydroiodide.

Molecular Properties

• Compound Name: tert-butyl N-[1-[N'-[[1-(difluoromethyl)imidazol-2-yl]methyl]-N-ethylcarbamimidoyl]pyrrolidin-3-yl]carbamate;hydroiodide
• PubChem CID: 111729058
• Molecular Formula: C17H29F2IN6O2
• Molecular Weight: 514.36 g/mol
• Exact Mass: 514.14
• IUPAC Name: tert-butyl N-[1-[N'-[[1-(difluoromethyl)imidazol-2-yl]methyl]-N-ethylcarbamimidoyl]pyrrolidin-3-yl]carbamate;hydroiodide
• SMILES: CCN/C(=N\Cc1nccn1C(F)F)N1CCC(NC(=O)OC(C)(C)C)C1.I
• InChI: InChI=1S/C17H28F2N6O2.HI/c1-5-20-15(22-10-13-21-7-9-25(13)14(18)19)24-8-6-12(11-24)23-16(26)27-17(2,3)4;/h7,9,12,14H,5-6,8,10-11H2,1-4H3,(H,20,22)(H,23,26);1H
• InChIKey: RTCQFRVTUCMFJS-UHFFFAOYSA-N
• XLogP: 2.96
• TPSA: 83.78 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	514.36
LogP ≤ 5	2.96
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[N'-[[1-(difluoromethyl)imidazol-2-yl]methyl]-N-ethylcarbamimidoyl]pyrrolidin-3-yl]carbamate;hydroiodide?

The IUPAC name of tert-butyl N-[1-[N'-[[1-(difluoromethyl)imidazol-2-yl]methyl]-N-ethylcarbamimidoyl]pyrrolidin-3-yl]carbamate;hydroiodide (CID 111729058) is tert-butyl N-[1-[N'-[[1-(difluoromethyl)imidazol-2-yl]methyl]-N-ethylcarbamimidoyl]pyrrolidin-3-yl]carbamate;hydroiodide.

What is the SMILES notation for tert-butyl N-[1-[N'-[[1-(difluoromethyl)imidazol-2-yl]methyl]-N-ethylcarbamimidoyl]pyrrolidin-3-yl]carbamate;hydroiodide?

The canonical SMILES for tert-butyl N-[1-[N'-[[1-(difluoromethyl)imidazol-2-yl]methyl]-N-ethylcarbamimidoyl]pyrrolidin-3-yl]carbamate;hydroiodide is CCN/C(=N\Cc1nccn1C(F)F)N1CCC(NC(=O)OC(C)(C)C)C1.I.

What is the InChIKey of tert-butyl N-[1-[N'-[[1-(difluoromethyl)imidazol-2-yl]methyl]-N-ethylcarbamimidoyl]pyrrolidin-3-yl]carbamate;hydroiodide?

The InChIKey is RTCQFRVTUCMFJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28F2N6O2.HI/c1-5-20-15(22-10-13-21-7-9-25(13)14(18)19)24-8-6-12(11-24)23-16(26)27-17(2,3)4;/h7,9,12,14H,5-6,8,10-11H2,1-4H3,(H,20,22)(H,23,26);1H.

What are the key properties of tert-butyl N-[1-[N'-[[1-(difluoromethyl)imidazol-2-yl]methyl]-N-ethylcarbamimidoyl]pyrrolidin-3-yl]carbamate;hydroiodide?

tert-butyl N-[1-[N'-[[1-(difluoromethyl)imidazol-2-yl]methyl]-N-ethylcarbamimidoyl]pyrrolidin-3-yl]carbamate;hydroiodide has a molecular weight of 514.36 g/mol, XLogP of 2.96, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[1-[N'-[[1-(difluoromethyl)imidazol-2-yl]methyl]-N-ethylcarbamimidoyl]pyrrolidin-3-yl]carbamate;hydroiodide is sourced from PubChem (CID 111729058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).